3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide

C15H22FN3O — CID 107117984

IUPAC3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCOCC2CC2)c1F
InChIInChI=1S/C15H22FN3O/c1-19(7-8-20-10-11-5-6-11)9-12-3-2-4-13(14(12)16)15(17)18/h2-4,11H,5-10H2,1H3,(H3,17,18)
InChIKeyLTJDGBYAQVLFPH-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.97
Rot. Bonds8

About 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide

3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117984) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117984
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCOCC2CC2)c1F
InChIInChI=1S/C15H22FN3O/c1-19(7-8-20-10-11-5-6-11)9-12-3-2-4-13(14(12)16)15(17)18/h2-4,11H,5-10H2,1H3,(H3,17,18)
InChIKeyLTJDGBYAQVLFPH-UHFFFAOYSA-N
XLogP1.97
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117850
2-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55249247
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 81056626
3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117880
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide (CID 107117984) is 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CCOCC2CC2)c1F.
What is the InChIKey of 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is LTJDGBYAQVLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-19(7-8-20-10-11-5-6-11)9-12-3-2-4-13(14(12)16)15(17)18/h2-4,11H,5-10H2,1H3,(H3,17,18).
What are the key properties of 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide?
3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 279.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).